Cypermethrin_beta_CONF27_gas

Title:	Cypermethrin_beta_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457076
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_beta_CONF27_gas
Cl	-2.153764	0.158181	2.556610
Cl	-4.595816	0.371521	1.033003
O	1.614215	-1.614691	-1.153110
O	1.464313	-2.350595	0.953649
O	1.873343	3.410172	-0.034557
N	4.084292	-1.052162	-3.282524
C	-1.255729	-3.543073	-0.045628
C	-1.506291	-2.258911	0.678976
C	-0.481976	-2.302517	-0.445285
C	-0.590427	-4.664993	0.714094
C	-2.253709	-4.039178	-1.065659
C	-2.742701	-1.483598	0.509100
C	0.941142	-2.111216	-0.098841
C	-3.109965	-0.461801	1.271802
C	2.978983	-1.293978	-0.927255
C	3.146971	-0.017891	-0.136943
C	3.578890	-1.161321	-2.257099
C	2.389729	1.097215	-0.472249
C	4.067687	0.035552	0.895631
C	2.557329	2.272186	0.246359
C	4.242223	1.223116	1.591065
C	3.489431	2.339370	1.276661
C	0.627157	3.333393	-0.597475
C	0.402211	4.024905	-1.776547
C	-0.399423	2.634015	0.024132
C	-0.867986	4.024120	-2.334473
C	-1.662272	2.637571	-0.545944
C	-1.901854	3.331305	-1.724049
H	-1.058076	-2.200343	1.664775
H	-0.777303	-1.856486	-1.387680
H	-0.029479	-5.311288	0.036986
H	-1.353639	-5.277072	1.197172
H	0.090587	-4.313455	1.484530
H	-3.088689	-4.543229	-0.576037
H	-1.778466	-4.758559	-1.733314
H	-2.659934	-3.245671	-1.692350
H	-3.424216	-1.759981	-0.285404
H	3.488334	-2.113232	-0.408787
H	1.679310	1.052623	-1.288677
H	4.640692	-0.842661	1.163034
H	4.959485	1.274144	2.399002
H	3.612338	3.265351	1.822538
H	1.215629	4.563461	-2.244399
H	-0.220445	2.099068	0.948290
H	-1.045463	4.566549	-3.253545
H	-2.467915	2.106213	-0.057891
H	-2.891410	3.334379	-2.160297

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C14	1.717390
Cl2	C14	1.720234
O3	C15	1.420021
O3	C13	1.345752
O4	C13	1.199477
O5	C20	1.357116
O5	C23	1.369581
N6	C17	1.148409
C7	C9	1.515717
C7	C10	1.509473
C7	C8	1.495628
C7	C11	1.510810
C8	C9	1.521541
C8	H29	1.084494
C8	C12	1.469244
C9	H30	1.083637
C9	C13	1.477120
C10	H32	1.091099
C10	H33	1.086706
C10	H31	1.091254
C11	H35	1.090472
C11	H36	1.089685
C11	H34	1.091324
C12	H37	1.082630
C12	C14	1.326901
C15	C16	1.510368
C15	H38	1.095182
C15	C17	1.464913
C16	C19	1.384479
C16	C18	1.388995
C18	H39	1.083161
C18	C20	1.387460
C19	C21	1.387227
C19	H40	1.082172
C20	C22	1.390989
C21	H41	1.081587
C21	C22	1.382595
C22	H42	1.081910
C23	C24	1.385280
C23	C25	1.389025
C24	H43	1.081932
C24	C26	1.387329
C25	H44	1.082714
C25	C27	1.385564
C26	H45	1.081860
C26	C28	1.386179
C27	H46	1.081479
C27	C28	1.388019
C28	H47	1.081454

Total SCF energy

	Value	Units
Total Energy	-2050.66117014	Eh
Nuclear Repulsion	2884.35620897	Eh
Electronic Energy	-4935.01737910	Eh
One Electron Energy	-8543.89399181	Eh
Two Electron Energy	3608.87661271	Eh
Potential Energy	-4095.19768204	Eh
Kinetic Energy	2044.53651190	Eh
Virial Ratio	2.00299562
Dispersion correction	-0.026601117	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.80334	-7.87022	-1.06688
y	-14.71608	13.99553	-0.72055
z	-9.32226	9.83609	0.51383
μ [Debye]			3.52334

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66117014	Eh
Final Single Point Energy	-2050.68777125
Nuclear Repulsion	2884.35620897	Eh
Dispersion correction	-0.026601117	Eh

Report data

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